#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/38/4343842.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4343842
loop_
_publ_author_name
'Filinchuk, Ya.E.'
'Yvon, K.'
_publ_section_title
;
 Boron-induced hydrogen localization in the novel metal hydride La Ni3 B
 H(x) (x=2.5-3.0)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4398
_journal_page_last               4406
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'B1.69 La Ni3'
_chemical_name_systematic        'La Ni3 B1.69'
_space_group_IT_number           74
_symmetry_space_group_name_Hall  '-I 2b 2'
_symmetry_space_group_name_H-M   'I m m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.97675
_cell_length_b                   7.14917
_cell_length_c                   8.30753
_cell_volume                     295.579
_citation_journal_id_ASTM        INOCAJ
_cod_data_source_file            Filinchuk_INOCAJ_2005_576.cif
_cod_data_source_block           B1.69La1Ni3
_cod_original_cell_volume        295.5789
_cod_original_formula_sum        'B1.69 La1 Ni3'
_cod_database_code               4343842
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y+1/2,z
x,-y,-z
-x,y+1/2,-z
-x,-y,-z
x,y-1/2,-z
-x,y,z
x,-y-1/2,z
x+1/2,y+1/2,z+1/2
-x+1/2,-y+1,z+1/2
x+1/2,-y+1/2,-z+1/2
-x+1/2,y+1,-z+1/2
-x+1/2,-y+1/2,-z+1/2
x+1/2,y,-z+1/2
-x+1/2,y+1/2,z+1/2
x+1/2,-y,z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
La1 La 0 0.25 0.56908 1 0.0
Ni1 Ni 0.25 0.07306 0.25 1 0.0
B2 B 0 0.25 0.858 0.69 0.0
B1 B 0 0.25 0.1321 1 0.0
Ni2 Ni 0 0 0 1 0.0
